合成,抗真菌活性和分子模拟研究L-Carvone衍生的1,3,4-Oxadiazole-Thioether化合物的合成,抗真菌活性和分子模拟研究
Rongzhu Wen1,2, Wengui Duan1,2, Guishan Lin1,2
1School of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, Guangxi, P. R. China.
Chemistry & biodiversity
|June 29, 2023
概括
新型L-carvone衍生化合物显示出对抗植物病原体如P. piricola.等有前途的抗真菌活性. 化合物5i显示出作为一种基于天然产品的抗真菌剂的显著潜力,需要进一步调查.
科学领域:
- 药用化学 医学化学
- 有机合成 有机合成
- 计算化学计算化学
背景情况:
- 抗真菌耐药性需要新型药物的发现.
- L-carvone 作为一种有价值的支架,用于开发新的生物活性分子.
研究的目的:
- 合成和描述由L-carvone衍生的新型1,3,4-oxadiazole-thioether化合物.
- 评估这些化合物对各种植物真菌的体外抗真菌活性.
- 使用分子模拟研究结构-活性关系 (SARs) 和潜在的生物点.
主要方法:
- 20个L-卡衍生物 (化合物5a-5t) 的多步合成.
- 使用FT-IR,1H-NMR,13C-NMR和HR-MS进行结构确认.
- 在体外抗真菌查,3D-QSAR (CoMFA) 和分子对接模拟.
主要成果:
- 所有合成的化合物都对八种植物真菌表现出抗真菌活性,特别是P. piricola.
- 化合物5i (R=p-F) 显示出最强的抗真菌活性.
- 3D-QSAR阐明了替代剂对活性的影响,分子对接揭示了5i化合物通过键和疏水相互作用与CYP51结合.
结论:
- 由L-carvone衍生的1,3,4-oxadiazole-thioethers代表了一类有前途的抗真菌剂.
- 化合物5i是开发新型基于天然产品的抗真菌药物的主要候选者.
- 分子模拟技术有效地预测了SARs和与潜在点的结合相互作用,如CYP51.
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